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Hydratropic acid, 3-methylbut-2-en-1-yl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Hydratropic acid, 3-methylbut-2-en-1-yl ester
SpectraBase Compound ID 6llZcA13NQ8
InChI InChI=1S/C14H18O2/c1-11(2)9-10-16-14(15)12(3)13-7-5-4-6-8-13/h4-9,12H,10H2,1-3H3
InChIKey KLOHAVOEOBEPHC-UHFFFAOYSA-N
Mol Weight 218.3 g/mol
Molecular Formula C14H18O2
Exact Mass 218.13068 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6vLQOsIKXEQ
Name Hydratropic acid, 3-methylbut-2-en-1-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 218.130679818 u
Formula C14H18O2
InChI InChI=1S/C14H18O2/c1-11(2)9-10-16-14(15)12(3)13-7-5-4-6-8-13/h4-9,12H,10H2,1-3H3
InChIKey KLOHAVOEOBEPHC-UHFFFAOYSA-N
Molecular Weight 218.296 g/mol
SMILES C1=C(C=CC=C1)C(C(=O)OCC=C(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.982524